Identification

PhytoHub ID
PHUB000065
Name
Monotropein
Synonyms
Not Available
CAS Number
Not Available
Average Mass
390.341
Monoisotopic Mass
390.116211528
Chemical Formula
C16H22O11
IUPAC Name
monotropein
InChI Key
HPWWQPXTUDMRBI-NJPMDSMTSA-N
InChI Identifier
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
SMILES
[H][C@]12C=C[C@](O)(CO)[C@@]1([H])[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
5.02e+01 g/l
LogS (ALOGPS)
-0.89
LogP (ALOGPS)
-1.91
Hydrogen Acceptors
11
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
186.36999999999998
Refractivity
85.01739999999998
Polarizability
36.20293110273526
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810847602026636
pKa (strongest acidic)
4.144053110197084
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Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

Metabolism

No metabolism information available

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